[10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate

C45H53NO14 — CID 123625758

About [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate

[10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate (PubChem CID 123625758) has the molecular formula C45H53NO14 and a molecular weight of 831.91 g/mol. Its IUPAC name is [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate
• PubChem CID: 123625758
• Molecular Formula: C45H53NO14
• Molecular Weight: 831.91 g/mol
• Exact Mass: 831.35
• IUPAC Name: [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate
• SMILES: CC(=O)OC1C(=O)C2(C)CCC3OCC3(OC(C)=O)C2C2C(OC(=O)c3ccccc3)C3(C)C1=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)CC23O
• InChI: InChI=1S/C45H53NO14/c1-23-28(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)31-35-42(7,20-19-29-44(35,22-55-29)59-25(3)48)36(50)34(56-24(2)47)30(23)43(45,8)37(31)58-38(51)27-17-13-10-14-18-27/h9-18,28-29,31-35,37,49,54H,19-22H2,1-8H3,(H,46,53)
• InChIKey: BNXKIRWYWFSGKJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.91
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate?

The IUPAC name of [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate (CID 123625758) is [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate.

What is the SMILES notation for [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate?

The canonical SMILES for [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate is CC(=O)OC1C(=O)C2(C)CCC3OCC3(OC(C)=O)C2C2C(OC(=O)c3ccccc3)C3(C)C1=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)CC23O.

What is the InChIKey of [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate?

The InChIKey is BNXKIRWYWFSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53NO14/c1-23-28(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)31-35-42(7,20-19-29-44(35,22-55-29)59-25(3)48)36(50)34(56-24(2)47)30(23)43(45,8)37(31)58-38(51)27-17-13-10-14-18-27/h9-18,28-29,31-35,37,49,54H,19-22H2,1-8H3,(H,46,53).

What are the key properties of [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate?

[10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate has a molecular weight of 831.91 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [10,18-diacetyloxy-5-hydroxy-7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,8,12-trimethyl-11-oxo-16-oxapentacyclo[10.6.0.02,5.04,9.015,18]octadec-8-en-3-yl] benzoate is sourced from PubChem (CID 123625758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).